2-amino-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 733306
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)CN)CC1)CN1CCOCC1)C
• Canonical SMILES: NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H26N6O2/c1-19-13(11-20-6-8-23-9-7-20)17-18-15(19)12-2-4-21(5-3-12)14(22)10-16/h12H,2-11,16H2,1H3
• InChIKey: IKENKHHXRDJGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: (2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7279787
• LogD (pH = 7.4): -2.978232
• Log P: -2.173482
• 摩尔折射率: 88.8678 cm^3
• 极化性: 33.653522 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.86
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4